2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid

C32H34N4O3 — CID 25358642

About 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid

2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid (PubChem CID 25358642) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
• PubChem CID: 25358642
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
• SMILES: CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@H]3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H34N4O3/c1-34(2)24-16-12-21(13-17-24)20-23-8-7-11-28-29(23)33-36(30(28)22-14-18-25(19-15-22)35(3)4)31(37)26-9-5-6-10-27(26)32(38)39/h5-6,9-10,12-20,28,30H,7-8,11H2,1-4H3,(H,38,39)/b23-20+/t28-,30-/m0/s1
• InChIKey: DMCYFBIKHAAKSS-SIQNZXQZSA-N
• XLogP: 5.95
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The IUPAC name of 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid (CID 25358642) is 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid.

What is the SMILES notation for 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The canonical SMILES for 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid is CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)O)[C@H]3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The InChIKey is DMCYFBIKHAAKSS-SIQNZXQZSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-34(2)24-16-12-21(13-17-24)20-23-8-7-11-28-29(23)33-36(30(28)22-14-18-25(19-15-22)35(3)4)31(37)26-9-5-6-10-27(26)32(38)39/h5-6,9-10,12-20,28,30H,7-8,11H2,1-4H3,(H,38,39)/b23-20+/t28-,30-/m0/s1.

What are the key properties of 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid has a molecular weight of 522.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 25358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).